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Some Co(II)-Schiff base complexes as promising anticancer agents: A DFT and molecular docking study

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Title Some Co(II)-Schiff base complexes as promising anticancer agents: A DFT and molecular docking study
 
Creator Barukial, Pratyashee
Ahmed, Benzir
Singha, Basanta
Chetia, Pankaj
Das, Nipu Kumar
Thakur, Samir
Sinha, Upasana Bora
Bezbaruah, Bipul
 
Subject ADMET
AT/GC
DNA nucleobases
NCI
RDG
 
Description 354-370
Non-covalent interactions have long been an emerging area of research in anticancer drug-DNA binding investigations
since in vivo biomolecules are the primary target sites for all types of drug molecules. This study delves into the interaction
of five promising Co(II)-Schiff base complexes (M1-M5) with DNA nucleobases, employing a multi-pronged approach to
unveil their anticancer activity and interaction mechanisms. Density functional theory (DFT) provided a deep dive into the
complexes' electronic structures, shedding light on how they interact with DNA nucleobases, their stability within these
interactions, and the overall geometry involved. Further insights were gleaned from analysing frontier molecular orbitals
(FMOs), molecular electrostatic potential (MEP), and non-covalent interactions (NCI) to investigate other important aspects
of Co(II)-Schiff base complexes with the receptor AT/GC base pairs. Moreover, molecular docking simulations predicted
the preferred binding sites and orientations of these complexes with B-DNA dodecamer, offering a realistic picture of their
interactions with DNA in a larger context. Further, we also carried out Absorption, Distribution, Metabolism, Excretion, and
Toxicity (ADMET) studies to analyse the pharmacokinetic and physicochemical properties of the Co(II)-Schiff base
complexes. DFT study suggest that the Complex M1 exhibits a strong affinity for both AT and GC base pairs, as indicated
by its high negative interaction energy values of -18.55 kcal/mol for AT and -23.42 kcal/mol for GC.
 
Date 2024-05-16T06:20:30Z
2024-05-16T06:20:30Z
2024-05
 
Type Article
 
Identifier 0975-0959 (Online); 0301-1208 (Print)
http://nopr.niscpr.res.in/handle/123456789/63902
https://doi.org/10.56042/ijbb.v61i6.8609
 
Language en
 
Publisher NIScPR-CSIR,India
 
Source IJBB Vol.61(06) [June 2024]